CCL: VASP "box and lattice vector scale in POSCAR"

 Sent to CCL by: "Edmanuel Torres" [e.torres^-^mpie.de]
 Check that you are using the correct POTCAR (O and then Ti).
 Also you can use the program AtomEye to check the atomic configuration
 http://mt.seas.upenn.edu/Archive/Graphics/A/
 Use the cfg2vasp utility to create the cfg file
 http://mt.seas.upenn.edu/Archive/Graphics/A/utils.html#cfg2vasp
 Edmanuel
 ----- Original Message -----
 > From: Duy Le ttduylea/gmail.com
 [mailto:owner-chemistry- at -ccl.net]
 To: Torres, Edmanuel -id#3in-
 [mailto:e.torres- at -mpie.de]
 Sent: Fri, 27 Mar 2009 18:21:33 +0100
 Subject:
 CCL: VASP "box and lattice vector scale in POSCAR"
 //
 // Sent to CCL by: Duy Le [ttduyle,,gmail.com]
 // hi Saurabh,
 // I think you should check the initial coordinates. It seems to me that
 // you don't have reasonable POSCAR. You can check it by using any
 // crystalline structure viewer or check the distance to nearest
 // neighbors of all atoms (those distances for TiO2 rutile are about 1.95
 // and 2.96 Angstr)
 //
 // D.
 //
 // On Fri, Mar 27, 2009 at 7:58 AM, Saurabh Agrawal
 // Saurabh.Agrawal+*+ucdconnect.ie <owner-chemistry|,|ccl.net> wrote:
 // > Dear CCL Subscribers,
 // >
 // > I am trying to simulate rutile crystal. The box size for the crystal has
 // set
 // > as given below:
 // > O Ti
 // > 1.000000000000
 // > 16.66900000000 0.00000000000 0.000000000000
 // > 0.000000000000 10.50300000000 0.000000000000
 // > 0.000000000000 0.000000000000 10.52300000000
 // > 48 24
 // > Cartesian
 // > 0.189999997616 1.621000051498 -3.956000089645
 // > -0.256999999285 -1.625000000000 1.985999941826
 // > .
 // > .
 // > .
 // > The output I get in OUTCAR shows molecule broken in four small cubes
 // > separated with gap even at zero number trajectory. It seems to me that
 the
 // > BOX settings are not correct but it could be some other problem too. I
 // > centered the crystal's coordinates and larger box sizes but result were
 // > same.
 // >
 // > Any help to solve this problem would be of great help for me.
 // >
 // > Regards,
 // >
 // > Saurabh
 // >
 // >
 // > Saurabh Agrawal,
 // > PhD Student,
 // > Department of Chemical and Bioprocess Engineering,
 // > UCD, Belfield,
 // > Dublin-4, Ireland
 // >
 //
 //
 //
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